artee sharma wrote: > Dear all, > I have an input like shown below: ...
> / > ATOMIC_SPECIES > Pt 195.09 Ptrel.RRKJ3.UPF > Ce 140.116 Ce_lda_sc.UPF > O 16.00 O.pz-rrkjus.UPF This problem was already discussed in a very old post, please see http://www.democritos.it/pipermail/pw_forum/2005-January/001940.html things haven't change much since that time (for this specific issue). > > > But its showing error which says "*US j -average not yet implemented*". > What does it mean?? does it has something to do with the pseudo file of > Pt (Ptrel.RRKJ3.UPF)?? It has, since this pseudopotential has been generated in order to include spin orbit coupling effects (irel=2 in ld1.x input), and it is usually refered as a 'fully-relativistic' (FR-PP). If you want to include spin-orbit effects in your calculations (through PPs) you must specify noncolin= .TRUE. lspinorb= .TRUE. in the system namelist. You should also use FR-PP for the other elements (or at least for the heavy ions). If you're not interested in SO-coupling, you can use scalar-relativistic PP (irel=1) for Pt, which include part of the relativistic effects (but not spin-orbit splittings). Regards GS > > > thanks in advance > A K S > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
